Structural Complex
Chemical ID: 5BG
IUPAC Name: {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CCc1ccccc1)c1ccccc1)[C@@H]1CCCCN1C(=O)[C@H](c1ccccc1)C1CCCCC1
InChI: InChI=1S/C35H42N2O2/c38-34(36-31(28-17-7-2-8-18-28)25-24-27-15-5-1-6-16-27)32-23-13-14-26-37(32)35(39)33(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-3,5-10,15-20,30-33H,4,11-14,21-26H2,(H,36,38)/t31-,32+,33-/m1/s1
InChI Key: QXTWGXREGQOYOB-XKKJXBDVSA-N
Physiochemical Descriptor:
Formula: C42 H54 N2 O10
Molecular weight: 746.886
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 22
Heavy Atoms: 54
Systematic name
Program Version Descriptor
ACDLabs 12.01 {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
OpenEye OEToolkits 1.9.2 2-[3-[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonylamino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 COc1c(OC)c(OC)cc(c1)C(C2CCCCC2)C(N3CCCCC3C(=O)NC(CCc4ccc(OC)c(c4)OC)c5cccc(c5)OCC(=O)O)=O
InChI InChI 1.03 InChI=1S/C42H54N2O10/c1-49-34-20-18-27(22-35(34)50-2)17-19-32(29-14-11-15-31(23-29)54-26-38(45)46)43-41(47)33-16-9-10-21-44(33)42(48)39(28-12-7-6-8-13-28)30-24-36(51-3)40(53-5)37(25-30)52-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,43,47)(H,45,46)/t32-,33+,39+/m1/s1
InChIKey InChI 1.03 HVSNNDISDMAIJE-XEAFTEEUSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
SMILES CACTVS 3.385 COc1ccc(CC[CH](NC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)NC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC)C5CCCCC5
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)NC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)C5CCCCC5
Chemical Database Mapping
Database Reference ID
PubChem 117967835
ZINC ZINC000584904783
SureChEMBL SCHEMBL16585989
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